2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid

C9H14F3NO2S — CID 79952524

IUPAC2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
SMILESCC1SCCCC1(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2S/c1-6-8(7(14)15,3-2-4-16-6)13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyIWSABWSCCFTEEX-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.88
Rot. Bonds3

About 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid

2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid (PubChem CID 79952524) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
PubChem CID79952524
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
SMILESCC1SCCCC1(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2S/c1-6-8(7(14)15,3-2-4-16-6)13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyIWSABWSCCFTEEX-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid (CID 79952524) is 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid is CC1SCCCC1(NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The InChIKey is IWSABWSCCFTEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-6-8(7(14)15,3-2-4-16-6)13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid has a molecular weight of 257.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 79952524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).